MMsINC Database Search


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MMsINC code: MMs00830440

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(=O)(=O)(Nc1nc(ccn1)C)c1ccc(NC(=O)C(C)C)cc1

InChI:

InChI=1/C15H18N4O3S/c1-10(2)14(20)18-12-4-6-13(7-5-12)23(21,22)19-15-16-9-8-11(3)17-15/h4-10H,1-3H3,(H,18,20)(H,16,17,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=10.2425 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -3.4777	SlogP: 2.18032	Reactive groups: 0

Topological Properties
Globularity: 0.0843173	Sterimol/B1: 2.4776	Sterimol/B2: 2.55738	Sterimol/B3: 5.67497
Sterimol/B4: 7.65531	Sterimol/L: 16.9312

Surface and Volume Properties
Accessible surface: 572.787	Positive charged surface: 351.323	Negative charged surface: 221.464	Volume: 303.875
Hydrophobic surface: 393.323	Hydrophilic surface: 179.464

Pharmacophoric Properties
Hydrogen bond donors: 2	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.