MMsINC Database Search


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MMsINC code: MMs00068344

Type: Neutral
Formula: C₁₅H₁₇N₃O₃S

SMILES:

S(CC(=O)NCc1ccccc1)C1=[NH+]C([O-])=C(CC)C(=O)N1

InChI:

InChI=1/C15H17N3O3S/c1-2-11-13(20)17-15(18-14(11)21)22-9-12(19)16-8-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3,(H,16,19)(H2,17,18,20,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-8.82465 kcal/mol

Physical Properties
Molecular Weight: 319.385 g/mol	logS: -4.38643	SlogP: -0.0791	Reactive groups: 0

Topological Properties
Globularity: 0.0379142	Sterimol/B1: 2.81517	Sterimol/B2: 2.92146	Sterimol/B3: 4.4733
Sterimol/B4: 5.96223	Sterimol/L: 18.1492

Surface and Volume Properties
Accessible surface: 574.058	Positive charged surface: 332.016	Negative charged surface: 242.042	Volume: 290.5
Hydrophobic surface: 349.938	Hydrophilic surface: 224.12

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 1	Basic groups: 2
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.