MMsINC Database Search


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MMsINC code: MMs00177613

Type: Neutral
Formula: C₁₉H₁₉N₅O₄S₂

SMILES:

S(=O)(=O)(N1N=C(CC1c1cc2nccnc2cc1)c1ccc(NS(=O)(=O)C)cc1)C

InChI:

InChI=1/C19H19N5O4S2/c1-29(25,26)23-15-6-3-13(4-7-15)17-12-19(24(22-17)30(2,27)28)14-5-8-16-18(11-14)21-10-9-20-16/h3-11,19,23H,12H2,1-2H3/t19-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=134.679 kcal/mol

Physical Properties
Molecular Weight: 445.524 g/mol	logS: -2.53479	SlogP: 2.2075	Reactive groups: 0

Topological Properties
Globularity: 0.105312	Sterimol/B1: 2.26012	Sterimol/B2: 3.70311	Sterimol/B3: 6.21343
Sterimol/B4: 7.19885	Sterimol/L: 18.8286

Surface and Volume Properties
Accessible surface: 662.109	Positive charged surface: 384.024	Negative charged surface: 278.085	Volume: 374.5
Hydrophobic surface: 445.731	Hydrophilic surface: 216.378

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 7	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.