MMsINC Database Search


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MMsINC code: MMs00990369

Type: Neutral
Formula: C₁₅H₁₈N₄O₃S

SMILES:

S(=O)(=O)(NCCNC(=O)Nc1ccncc1)c1ccc(cc1)C

InChI:

InChI=1/C15H18N4O3S/c1-12-2-4-14(5-3-12)23(21,22)18-11-10-17-15(20)19-13-6-8-16-9-7-13/h2-9,18H,10-11H2,1H3,(H2,16,17,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=23.1235 kcal/mol

Physical Properties
Molecular Weight: 334.4 g/mol	logS: -2.27629	SlogP: 1.49002	Reactive groups: 0

Topological Properties
Globularity: 0.0350026	Sterimol/B1: 2.35233	Sterimol/B2: 3.03177	Sterimol/B3: 4.18482
Sterimol/B4: 7.785	Sterimol/L: 18.4799

Surface and Volume Properties
Accessible surface: 593.14	Positive charged surface: 382.33	Negative charged surface: 210.81	Volume: 302.75
Hydrophobic surface: 426.556	Hydrophilic surface: 166.584

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.