MMsINC Database Search


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MMsINC code: MMs03796601

Type: Ionized
Formula: C₁₇H₁₃N₂O₄S₃-

SMILES:

S1\C(=C\c2oc(cc2)-c2ccc(S(=O)([O-])=[NH])cc2)\C(=O)N(CC=C)C1
=S

InChI:

InChI=1/C17H13N2O4S3/c1-2-9-19-16(20)15(25-17(19)24)10-12-5-8-14(23-12)11-3-6-13(7-4-11)26(18,21)22/h2-8,10H,1,9H2,(H-,18,21,22)/q-1/b15-10-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.4748 kcal/mol

Physical Properties
Molecular Weight: 405.499 g/mol	logS: -7.13193	SlogP: 3.3054	Reactive groups: 0

Topological Properties
Globularity: 0.0252974	Sterimol/B1: 2.50106	Sterimol/B2: 3.41919	Sterimol/B3: 4.43195
Sterimol/B4: 7.80445	Sterimol/L: 18.3234

Surface and Volume Properties
Accessible surface: 627.113	Positive charged surface: 255.83	Negative charged surface: 371.282	Volume: 340.375
Hydrophobic surface: 341.212	Hydrophilic surface: 285.901

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 3	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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Parent related molecule:

MMs03796600
PUBCHEM-ZINC06562620