MMsINC Database Search


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MMsINC code: MMs00234444

Type: Neutral
Formula: C₁₁H₁₁N₃O₃S

SMILES:

S1C(N(CC(=O)N)c2ccccc2)C(=O)NC1=O

InChI:

InChI=1/C11H11N3O3S/c12-8(15)6-14(7-4-2-1-3-5-7)10-9(16)13-11(17)18-10/h1-5,10H,6H2,(H2,12,15)(H,13,16,17)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8932 kcal/mol

Physical Properties
Molecular Weight: 265.293 g/mol	logS: -3.22814	SlogP: 0.2874	Reactive groups: 0

Topological Properties
Globularity: 0.105254	Sterimol/B1: 3.62626	Sterimol/B2: 3.70604	Sterimol/B3: 3.7278
Sterimol/B4: 5.4065	Sterimol/L: 13.0231

Surface and Volume Properties
Accessible surface: 439.275	Positive charged surface: 223.169	Negative charged surface: 216.105	Volume: 225
Hydrophobic surface: 192.148	Hydrophilic surface: 247.127

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.