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MMsINC code: MMs01185959

Type: Neutral
Formula: C₁₇H₂₄N₄O₂S

SMILES:

S=C(NC(C(C)C)c1nc2cc(ccc2n1CC)C(O)=O)NCC

InChI:

InChI=1/C17H24N4O2S/c1-5-18-17(24)20-14(10(3)4)15-19-12-9-11(16(22)23)7-8-13(12)21(15)6-2/h7-10,14H,5-6H2,1-4H3,(H,22,23)(H2,18,20,24)/t14-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.3494 kcal/mol

Physical Properties
Molecular Weight: 348.471 g/mol	logS: -4.08897	SlogP: 3.2974	Reactive groups: 1

Topological Properties
Globularity: 0.173848	Sterimol/B1: 2.51209	Sterimol/B2: 3.02729	Sterimol/B3: 6.96972
Sterimol/B4: 7.34451	Sterimol/L: 17.3894

Surface and Volume Properties
Accessible surface: 602.278	Positive charged surface: 388.827	Negative charged surface: 213.452	Volume: 335.5
Hydrophobic surface: 352.14	Hydrophilic surface: 250.138

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

MMs01185960
COMGENEX-ZINC06690534