MMsINC Database Search


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MMsINC code: MMs00234445

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-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.4584 kcal/mol

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

Topological Properties
Globularity: 0.10779	Sterimol/B1: 3.73453	Sterimol/B2: 3.79655	Sterimol/B3: 3.8547
Sterimol/B4: 5.22075	Sterimol/L: 12.855

Surface and Volume Properties
Accessible surface: 436.418	Positive charged surface: 222.809	Negative charged surface: 213.609	Volume: 225.375
Hydrophobic surface: 190.717	Hydrophilic surface: 245.701

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.