MMsINC Database Search


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MMsINC code: MMs00962252

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S₂

SMILES:

s1cc(nc1NC(=O)CN(S(=O)(=O)c1cccnc1)c1ccc(cc1)C)C

InChI:

InChI=1/C18H18N4O3S2/c1-13-5-7-15(8-6-13)22(27(24,25)16-4-3-9-19-10-16)11-17(23)21-18-20-14(2)12-26-18/h3-10,12H,11H2,1-2H3,(H,20,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.2401 kcal/mol

Physical Properties
Molecular Weight: 402.499 g/mol	logS: -4.11927	SlogP: 2.98894	Reactive groups: 0

Topological Properties
Globularity: 0.081027	Sterimol/B1: 2.1764	Sterimol/B2: 3.26465	Sterimol/B3: 4.69009
Sterimol/B4: 11.4172	Sterimol/L: 17.0618

Surface and Volume Properties
Accessible surface: 644.658	Positive charged surface: 377.73	Negative charged surface: 266.927	Volume: 354.125
Hydrophobic surface: 521.085	Hydrophilic surface: 123.573

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 0
Chiral centers: 0

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.