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MMsINC code: MMs02597320

Type: Neutral
Formula: C₂₁H₁₅N₃O₄S

SMILES:

s1cc(c2c1N=CN(CC(=O)Nc1ccc(cc1)C(O)=O)C2=O)-c1ccccc1

InChI:

InChI=1/C21H15N3O4S/c25-17(23-15-8-6-14(7-9-15)21(27)28)10-24-12-22-19-18(20(24)26)16(11-29-19)13-4-2-1-3-5-13/h1-9,11-12H,10H2,(H,23,25)(H,27,28)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.727 kcal/mol

Physical Properties
Molecular Weight: 405.434 g/mol	logS: -6.33896	SlogP: 3.8676	Reactive groups: 0

Topological Properties
Globularity: 0.0797207	Sterimol/B1: 2.417	Sterimol/B2: 2.54554	Sterimol/B3: 5.84698
Sterimol/B4: 8.80419	Sterimol/L: 17.6412

Surface and Volume Properties
Accessible surface: 637.467	Positive charged surface: 340.812	Negative charged surface: 296.655	Volume: 355.375
Hydrophobic surface: 445.8	Hydrophilic surface: 191.667

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	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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Ions/Tautomers related molecules

MMs02597321
OTAVA-ZINC05459793