MMsINC Database Search


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MMsINC code: MMs00462079

Type: Neutral
Formula: C₁₆H₁₇N₃O₃S

SMILES:

S1C2N(C(=O)C2NC(=O)Cc2ccccc2)C(C(=O)N)=C(C1)C

InChI:

InChI=1/C16H17N3O3S/c1-9-8-23-16-12(15(22)19(16)13(9)14(17)21)18-11(20)7-10-5-3-2-4-6-10/h2-6,12,16H,7-8H2,1H3,(H2,17,21)(H,18,20)/t12-,16-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.87 kcal/mol

Physical Properties
Molecular Weight: 331.396 g/mol	logS: -3.69623	SlogP: 0.38827	Reactive groups: 0

Topological Properties
Globularity: 0.0577988	Sterimol/B1: 2.31129	Sterimol/B2: 3.91823	Sterimol/B3: 4.66746
Sterimol/B4: 5.07953	Sterimol/L: 17.0717

Surface and Volume Properties
Accessible surface: 572.874	Positive charged surface: 305.091	Negative charged surface: 233.008	Volume: 301.25
Hydrophobic surface: 358.206	Hydrophilic surface: 214.668

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 2

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.