MMsINC Database Search


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MMsINC code: MMs01658930

Type: Neutral
Formula: C₁₈H₁₈N₄O₃S

SMILES:

S(=O)(=O)(N1CCCC1)c1ccc(NC(=O)c2cc3nc[nH]c3cc2)cc1

InChI:

InChI=1/C18H18N4O3S/c23-18(13-3-8-16-17(11-13)20-12-19-16)21-14-4-6-15(7-5-14)26(24,25)22-9-1-2-10-22/h3-8,11-12H,1-2,9-10H2,(H,19,20)(H,21,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.7494 kcal/mol

Physical Properties
Molecular Weight: 370.433 g/mol	logS: -4.24051	SlogP: 2.5997	Reactive groups: 0

Topological Properties
Globularity: 0.0560296	Sterimol/B1: 3.21208	Sterimol/B2: 4.22554	Sterimol/B3: 4.58662
Sterimol/B4: 5.15702	Sterimol/L: 19.6373

Surface and Volume Properties
Accessible surface: 607.374	Positive charged surface: 382.55	Negative charged surface: 224.823	Volume: 326.75
Hydrophobic surface: 459.568	Hydrophilic surface: 147.806

Pharmacophoric Properties
Hydrogen bond donors: 3	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.