MMsINC Database Search


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MMsINC code: MMs01054401

Type: Neutral
Formula: C₁₈H₂₀N₄O₃S₂

SMILES:

S1c2c(NC(=O)C1C)cc(S(=O)(=O)N1CCN(CC1)c1ncccc1)cc2

InChI:

InChI=1/C18H20N4O3S2/c1-13-18(23)20-15-12-14(5-6-16(15)26-13)27(24,25)22-10-8-21(9-11-22)17-4-2-3-7-19-17/h2-7,12-13H,8-11H2,1H3,(H,20,23)/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.772 kcal/mol

Physical Properties
Molecular Weight: 404.515 g/mol	logS: -3.92169	SlogP: 2.0252	Reactive groups: 0

Topological Properties
Globularity: 0.0730291	Sterimol/B1: 2.48242	Sterimol/B2: 2.67311	Sterimol/B3: 6.25626
Sterimol/B4: 6.76458	Sterimol/L: 18.5078

Surface and Volume Properties
Accessible surface: 619.206	Positive charged surface: 382.952	Negative charged surface: 236.254	Volume: 351.5
Hydrophobic surface: 420.23	Hydrophilic surface: 198.976

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.