MMsINC Database Search


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MMsINC code: MMs00836215

Type: Neutral
Formula: C₁₂H₁₈N₄O₃S

SMILES:

S(CC(O)C)c1nc2N(C)C(=O)NC(=O)c2n1C(C)C

InChI:

InChI=1/C12H18N4O3S/c1-6(2)16-8-9(13-12(16)20-5-7(3)17)15(4)11(19)14-10(8)18/h6-7,17H,5H2,1-4H3,(H,14,18,19)/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-6.33307 kcal/mol

Physical Properties
Molecular Weight: 298.367 g/mol	logS: -3.19655	SlogP: 1.332	Reactive groups: 0

Topological Properties
Globularity: 0.074418	Sterimol/B1: 2.3588	Sterimol/B2: 2.58647	Sterimol/B3: 4.88871
Sterimol/B4: 8.82646	Sterimol/L: 14.0658

Surface and Volume Properties
Accessible surface: 522.284	Positive charged surface: 367.255	Negative charged surface: 155.029	Volume: 267.25
Hydrophobic surface: 264.258	Hydrophilic surface: 258.026

Pharmacophoric Properties
Hydrogen bond donors: 2	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: no related molecules available.